Compound Detail
CHEMBL3261480
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Basic Information
| ChEMBL ID | CHEMBL3261480 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VVNHBZRFRXWLFQ-QGZVFWFLSA-N |
2
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
343.9
MW (Da)
3.15
ALogP
3
HBA
0
HBD
28.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.7
IC50 1 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 3A CHEMBL1899 | Ki | 9.7 | 9.7 | 0.2 | 2 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.3 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 3A | Ki | = | 0.2 | nM | 9.7 | Displacement of [9-methyl-3H]BRL-43694 from human 5-HT3A receptor after overnigh... | 24755431 |
| 5-hydroxytryptamine receptor 3A | Ki | = | 0.2 | nM | 9.7 | Radioligand Binding Assay: The relative affinity of the various compounds for th... | - |
| Cytochrome P450 1A2 | IC50 | = | 8800.0 | nM | 5.06 | Inhibition of CYP1A2 (unknown origin) | 24755431 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24755431 | 10.1016/j.bmcl.2014.03.074 | 5-hydroxytryptamine receptor 3A | 1 |
| 24755431 | 10.1016/j.bmcl.2014.03.074 | Cytochrome P450 1A2 | 1 |
| 24755431 | 10.1016/j.bmcl.2014.03.074 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine